Showing NP-Card for A-54145 B (NP0011877)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 21:25:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:10:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0011877 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | A-54145 B | |||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | A-54145 B is found in Streptomyces fradiae. Based on a literature review very few articles have been published on (4R)-4-{[(1S,2R)-1-{[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-3-[(2S)-butan-2-yl]-15-[(R)-carboxy(methoxy)methyl]-21-(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-5,8,11,14,17,20,23,26-octahydroxy-9-[(C-hydroxycarbonimidoyl)methyl]-24,28,31-trimethyl-2,29-dioxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25-octaen-30-yl]-C-hydroxycarbonimidoyl}-2-hydroxy-2-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-4-{[(2S)-1-hydroxy-2-[(1-hydroxydecylidene)amino]-3-(1H-indol-3-yl)propylidene]amino}butanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0011877 (A-54145 B)Mrv1652307012121573D 228230 0 0 0 0 999 V2000 16.2563 3.2959 -0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8117 3.0816 -2.4040 C 0 0 2 0 0 0 0 0 0 0 0 0 14.7891 2.0535 -2.6551 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1073 0.6365 -2.3619 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4517 0.3464 -0.9400 C 0 0 2 0 0 0 0 0 0 0 0 0 15.6771 -1.1621 -0.7409 C 0 0 1 0 0 0 0 0 0 0 0 0 16.0105 -1.4382 0.6749 C 0 0 1 0 0 0 0 0 0 0 0 0 15.0619 -1.1139 1.7493 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7739 -1.7660 1.9077 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7015 -1.6943 0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7442 -1.1011 -0.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4332 -2.3533 1.1897 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3342 -2.3315 0.2857 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0354 -3.6810 -0.2690 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2297 -4.2505 -0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4566 -4.1587 -2.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6459 -4.7229 -2.5900 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2176 -5.1848 -1.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3850 -5.8295 -1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7068 -6.2049 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8184 -5.9144 1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6292 -5.2573 0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3300 -4.8958 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2109 -1.6567 0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5278 -0.8823 1.9241 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8536 -1.7869 0.6388 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8809 -1.0561 1.3966 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1381 -1.9992 2.2855 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2125 -2.5999 3.2173 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6473 -3.5572 4.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4126 -3.8508 4.1070 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4142 -4.1661 5.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0073 -0.1802 0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2931 -0.1672 -0.6424 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9586 0.5848 1.1254 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0863 1.5092 0.4401 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7036 0.9795 0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3872 0.0106 1.2165 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7233 1.4678 -0.4872 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3414 0.9637 -0.5607 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5616 -0.4663 -1.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5204 -0.6603 -1.9012 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2902 -1.5395 -0.7455 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0717 -2.8376 -1.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4306 -1.4868 0.0972 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3828 -2.2228 1.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2936 -2.1495 2.0643 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4128 -3.0111 1.9254 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3711 -3.8026 1.1965 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7819 -5.2050 1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6769 -3.9079 1.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6300 -4.6059 2.9918 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8888 -3.3175 1.5265 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5576 -3.4428 0.2614 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0423 -4.8138 -0.0620 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0014 -5.8581 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3144 -6.0427 -1.1596 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7265 -6.7000 0.9770 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5717 -2.3792 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1110 -1.2064 0.4061 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8894 -2.4349 -0.3164 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0815 -2.9683 0.2790 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.2100 -3.2055 -0.6898 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.8675 -4.1857 -1.7411 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.5733 -5.5567 -1.2420 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.7466 -6.1802 -0.5117 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.9208 -6.3236 -1.3063 N 0 0 1 0 0 0 0 0 0 0 0 0 -10.5654 -2.1920 1.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7462 -2.2593 2.4598 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7443 -1.4546 1.5907 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.1912 -0.3171 0.8316 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.6556 -0.4020 0.4132 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.9395 -1.5055 -0.3780 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2503 -1.1344 -1.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5986 -0.2533 1.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5502 -1.0847 1.7242 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5446 0.7879 2.4525 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1126 0.8865 1.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0188 0.6440 2.9640 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1290 2.2221 1.2587 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.3216 2.7614 0.1659 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.5346 3.9315 0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2487 4.8544 1.1566 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1700 4.1504 0.5329 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2821 4.0473 -0.6037 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.9641 3.6508 -1.8866 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.9970 4.6260 -2.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2645 5.8473 -1.6234 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7097 4.3725 -3.3159 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0951 3.1882 -0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4045 2.1022 0.3142 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7604 3.3755 -0.6264 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7851 4.3320 -0.2456 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2003 5.6746 0.2246 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0857 5.6797 1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5286 6.6746 -0.8535 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9150 7.9625 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3428 8.8776 -1.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8087 8.1795 1.0835 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9059 3.7448 0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4359 3.2203 1.8373 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5027 3.7337 0.7519 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6808 4.7710 0.1242 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1908 5.6482 1.2386 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3432 4.9193 2.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6161 6.9394 0.7966 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6505 7.7505 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5499 4.1085 -0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5843 4.6853 -0.4729 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 3.0363 -1.3849 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4294 1.7333 -1.5728 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6538 1.0012 -2.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6004 1.8833 -0.9118 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5536 0.8756 -1.8282 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1491 3.1946 -1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9559 4.3120 -0.5719 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9161 3.3645 -2.6656 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6024 2.8813 -0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3174 4.4266 -0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3127 2.9452 -0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7206 2.9053 -3.0756 H 0 0 0 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0 0 0 14139 1 0 0 0 0 14140 1 0 0 0 0 16141 1 0 0 0 0 17142 1 0 0 0 0 19143 1 0 0 0 0 20144 1 0 0 0 0 21145 1 0 0 0 0 22146 1 0 0 0 0 26147 1 0 0 0 0 27148 1 1 0 0 0 28149 1 0 0 0 0 28150 1 0 0 0 0 29151 1 0 0 0 0 29152 1 0 0 0 0 32153 1 0 0 0 0 35154 1 0 0 0 0 36155 1 1 0 0 0 39156 1 0 0 0 0 40157 1 1 0 0 0 44158 1 0 0 0 0 44159 1 0 0 0 0 44160 1 0 0 0 0 45161 1 0 0 0 0 45162 1 0 0 0 0 48163 1 0 0 0 0 49164 1 6 0 0 0 50165 1 0 0 0 0 50166 1 0 0 0 0 50167 1 0 0 0 0 53168 1 0 0 0 0 54169 1 6 0 0 0 55170 1 0 0 0 0 55171 1 0 0 0 0 58172 1 0 0 0 0 61173 1 0 0 0 0 62174 1 1 0 0 0 63175 1 0 0 0 0 63176 1 0 0 0 0 64177 1 0 0 0 0 64178 1 0 0 0 0 65179 1 0 0 0 0 65180 1 0 0 0 0 66181 1 0 0 0 0 66182 1 0 0 0 0 67183 1 0 0 0 0 67184 1 0 0 0 0 70185 1 0 0 0 0 71186 1 6 0 0 0 72187 1 6 0 0 0 74188 1 0 0 0 0 74189 1 0 0 0 0 74190 1 0 0 0 0 77191 1 0 0 0 0 80192 1 0 0 0 0 81193 1 0 0 0 0 81194 1 0 0 0 0 84195 1 0 0 0 0 85196 1 6 0 0 0 86197 1 0 0 0 0 86198 1 0 0 0 0 88199 1 0 0 0 0 88200 1 0 0 0 0 92201 1 0 0 0 0 93202 1 6 0 0 0 94203 1 1 0 0 0 95204 1 0 0 0 0 95205 1 0 0 0 0 95206 1 0 0 0 0 96207 1 0 0 0 0 96208 1 0 0 0 0 99209 1 0 0 0 0 102210 1 0 0 0 0 103211 1 6 0 0 0 104212 1 1 0 0 0 105213 1 0 0 0 0 105214 1 0 0 0 0 105215 1 0 0 0 0 106216 1 0 0 0 0 106217 1 0 0 0 0 107218 1 0 0 0 0 107219 1 0 0 0 0 107220 1 0 0 0 0 111221 1 6 0 0 0 112222 1 0 0 0 0 112223 1 0 0 0 0 112224 1 0 0 0 0 113225 1 1 0 0 0 114226 1 0 0 0 0 116227 1 0 0 0 0 116228 1 0 0 0 0 M END > <DATABASE_ID> NP0011877 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N(C([H])([H])[H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(OC([H])([H])[H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C(=O)O[H])C([H])([H])[H])[C@@]([H])(O[H])C(=O)N([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C73H111N17O27/c1-9-11-12-13-14-15-16-24-48(92)80-44(29-39-32-77-41-22-18-17-21-40(39)41)65(106)83-43(25-26-51(95)96)64(105)88-57(59(101)61(76)102)70(111)87-56-38(6)117-73(115)55(35(3)10-2)86-69(110)54(36(4)28-52(97)98)85-67(108)45(30-47(75)91)81-49(93)33-78-68(109)58(60(116-8)72(113)114)89-63(104)42(23-19-20-27-74)82-66(107)46(31-53(99)100)84-62(103)37(5)79-50(94)34-90(7)71(56)112/h17-18,21-22,32,35-38,42-46,54-60,77,101H,9-16,19-20,23-31,33-34,74H2,1-8H3,(H2,75,91)(H2,76,102)(H,78,109)(H,79,94)(H,80,92)(H,81,93)(H,82,107)(H,83,106)(H,84,103)(H,85,108)(H,86,110)(H,87,111)(H,88,105)(H,89,104)(H,95,96)(H,97,98)(H,99,100)(H,113,114)/t35-,36+,37-,38+,42+,43+,44-,45+,46-,54-,55-,56-,57-,58-,59+,60+/m0/s1 > <INCHI_KEY> IXYMYSZPMWIOEU-KRNKDTLPSA-N > <FORMULA> C73H111N17O27 > <MOLECULAR_WEIGHT> 1658.783 > <EXACT_MASS> 1657.783531382 > <JCHEM_ACCEPTOR_COUNT> 27 > <JCHEM_ATOM_COUNT> 228 > <JCHEM_AVERAGE_POLARIZABILITY> 169.57115189169681 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 21 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (4R)-4-{[(1S,2R)-1-{[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-3-[(2S)-butan-2-yl]-9-(carbamoylmethyl)-15-[(R)-carboxy(methoxy)methyl]-21-(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]carbamoyl}-2-carbamoyl-2-hydroxyethyl]carbamoyl}-4-[(2S)-2-decanamido-3-(1H-indol-3-yl)propanamido]butanoic acid > <JCHEM_LOGP> -9.189654791356075 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -3 > <JCHEM_PKA> 3.340330087647951 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.8653356617664274 > <JCHEM_PKA_STRONGEST_BASIC> 10.167005876531906 > <JCHEM_POLAR_SURFACE_AREA> 702.4600000000002 > <JCHEM_REFRACTIVITY> 400.6033000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 38 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (4R)-4-{[(1S,2R)-1-{[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-3-[(2S)-butan-2-yl]-9-(carbamoylmethyl)-15-[(R)-carboxy(methoxy)methyl]-21-(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]carbamoyl}-2-carbamoyl-2-hydroxyethyl]carbamoyl}-4-[(2S)-2-decanamido-3-(1H-indol-3-yl)propanamido]butanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0011877 (A-54145 B)RDKit 3D 228230 0 0 0 0 0 0 0 0999 V2000 16.2563 3.2959 -0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8117 3.0816 -2.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7891 2.0535 -2.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1073 0.6365 -2.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4517 0.3464 -0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6771 -1.1621 -0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0105 -1.4382 0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0619 -1.1139 1.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7739 -1.7660 1.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7015 -1.6943 0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7442 -1.1011 -0.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4332 -2.3533 1.1897 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3342 -2.3315 0.2857 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0354 -3.6810 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2297 -4.2505 -0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4566 -4.1587 -2.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6459 -4.7229 -2.5900 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2176 -5.1848 -1.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3850 -5.8295 -1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7068 -6.2049 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8184 -5.9144 1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6292 -5.2573 0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3300 -4.8958 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2109 -1.6567 0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5278 -0.8823 1.9241 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8536 -1.7869 0.6388 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8809 -1.0561 1.3966 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1381 -1.9992 2.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2125 -2.5999 3.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6473 -3.5572 4.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4126 -3.8508 4.1070 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4142 -4.1661 5.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0073 -0.1802 0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2931 -0.1672 -0.6424 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9586 0.5848 1.1254 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0863 1.5092 0.4401 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7036 0.9795 0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3872 0.0106 1.2165 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7233 1.4678 -0.4872 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3414 0.9637 -0.5607 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5616 -0.4663 -1.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5204 -0.6603 -1.9012 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2902 -1.5395 -0.7455 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0717 -2.8376 -1.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4306 -1.4868 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3828 -2.2228 1.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2936 -2.1495 2.0643 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4128 -3.0111 1.9254 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3711 -3.8026 1.1965 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7819 -5.2050 1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6769 -3.9079 1.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6300 -4.6059 2.9918 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8888 -3.3175 1.5265 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5576 -3.4428 0.2614 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0423 -4.8138 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0014 -5.8581 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3144 -6.0427 -1.1596 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7265 -6.7000 0.9770 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5717 -2.3792 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1110 -1.2064 0.4061 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8894 -2.4349 -0.3164 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0815 -2.9683 0.2790 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.2100 -3.2055 -0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8675 -4.1857 -1.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5733 -5.5567 -1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7466 -6.1802 -0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9208 -6.3236 -1.3063 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5654 -2.1920 1.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7462 -2.2593 2.4598 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7443 -1.4546 1.5907 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.1912 -0.3171 0.8316 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.6556 -0.4020 0.4132 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.9395 -1.5055 -0.3780 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2503 -1.1344 -1.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5986 -0.2533 1.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5502 -1.0847 1.7242 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5446 0.7879 2.4525 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1126 0.8865 1.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0188 0.6440 2.9640 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1290 2.2221 1.2587 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.3216 2.7614 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5346 3.9315 0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2487 4.8544 1.1566 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1700 4.1504 0.5329 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2821 4.0473 -0.6037 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.9641 3.6508 -1.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9970 4.6260 -2.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2645 5.8473 -1.6234 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7097 4.3725 -3.3159 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0951 3.1882 -0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4045 2.1022 0.3142 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7604 3.3755 -0.6264 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7851 4.3320 -0.2456 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2003 5.6746 0.2246 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0857 5.6797 1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5286 6.6746 -0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9150 7.9625 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3428 8.8776 -1.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8087 8.1795 1.0835 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9059 3.7448 0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4359 3.2203 1.8373 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5027 3.7337 0.7519 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6808 4.7710 0.1242 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1908 5.6482 1.2386 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3432 4.9193 2.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6161 6.9394 0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6505 7.7505 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5499 4.1085 -0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5843 4.6853 -0.4729 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 3.0363 -1.3849 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4294 1.7333 -1.5728 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6538 1.0012 -2.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6004 1.8833 -0.9118 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5536 0.8756 -1.8282 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1491 3.1946 -1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9559 4.3120 -0.5719 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9161 3.3645 -2.6656 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6024 2.8813 -0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3174 4.4266 -0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3127 2.9452 -0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7206 2.9053 -3.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3625 4.0686 -2.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8399 2.3848 -2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4556 2.1734 -3.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2840 -0.0306 -2.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0000 0.3730 -3.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6759 0.6866 -0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4459 0.8098 -0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9277 -1.7868 -1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6438 -1.3997 -1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3278 -2.5370 0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0140 -0.8930 0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6521 -1.3497 2.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9359 0.0203 1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9845 -2.8492 2.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3542 -1.3889 2.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3475 -2.8415 2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6794 -1.6990 -0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7268 -4.4200 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1700 -3.6283 -0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7806 -3.7019 -3.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0301 -4.7746 -3.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0852 -6.0657 -1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6321 -6.7065 0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0315 -6.2102 2.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9193 -5.0459 1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5669 -2.4422 -0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4764 -0.3534 2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3785 -1.5310 2.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6284 -2.8265 1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0186 -3.0649 2.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6874 -1.7230 3.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2945 -5.1423 5.3465 H 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116228 1 0 M END PDB for NP0011877 (A-54145 B)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 16.256 3.296 -0.995 0.00 0.00 C+0 HETATM 2 C UNK 0 15.812 3.082 -2.404 0.00 0.00 C+0 HETATM 3 C UNK 0 14.789 2.054 -2.655 0.00 0.00 C+0 HETATM 4 C UNK 0 15.107 0.637 -2.362 0.00 0.00 C+0 HETATM 5 C UNK 0 15.452 0.346 -0.940 0.00 0.00 C+0 HETATM 6 C UNK 0 15.677 -1.162 -0.741 0.00 0.00 C+0 HETATM 7 C UNK 0 16.011 -1.438 0.675 0.00 0.00 C+0 HETATM 8 C UNK 0 15.062 -1.114 1.749 0.00 0.00 C+0 HETATM 9 C UNK 0 13.774 -1.766 1.908 0.00 0.00 C+0 HETATM 10 C UNK 0 12.701 -1.694 0.936 0.00 0.00 C+0 HETATM 11 O UNK 0 12.744 -1.101 -0.140 0.00 0.00 O+0 HETATM 12 N UNK 0 11.433 -2.353 1.190 0.00 0.00 N+0 HETATM 13 C UNK 0 10.334 -2.332 0.286 0.00 0.00 C+0 HETATM 14 C UNK 0 10.035 -3.681 -0.269 0.00 0.00 C+0 HETATM 15 C UNK 0 11.230 -4.250 -0.977 0.00 0.00 C+0 HETATM 16 C UNK 0 11.457 -4.159 -2.322 0.00 0.00 C+0 HETATM 17 N UNK 0 12.646 -4.723 -2.590 0.00 0.00 N+0 HETATM 18 C UNK 0 13.218 -5.185 -1.492 0.00 0.00 C+0 HETATM 19 C UNK 0 14.385 -5.830 -1.183 0.00 0.00 C+0 HETATM 20 C UNK 0 14.707 -6.205 0.118 0.00 0.00 C+0 HETATM 21 C UNK 0 13.818 -5.914 1.126 0.00 0.00 C+0 HETATM 22 C UNK 0 12.629 -5.257 0.843 0.00 0.00 C+0 HETATM 23 C UNK 0 12.330 -4.896 -0.441 0.00 0.00 C+0 HETATM 24 C UNK 0 9.211 -1.657 0.954 0.00 0.00 C+0 HETATM 25 O UNK 0 9.528 -0.882 1.924 0.00 0.00 O+0 HETATM 26 N UNK 0 7.854 -1.787 0.639 0.00 0.00 N+0 HETATM 27 C UNK 0 6.881 -1.056 1.397 0.00 0.00 C+0 HETATM 28 C UNK 0 6.138 -1.999 2.285 0.00 0.00 C+0 HETATM 29 C UNK 0 7.213 -2.600 3.217 0.00 0.00 C+0 HETATM 30 C UNK 0 6.647 -3.557 4.157 0.00 0.00 C+0 HETATM 31 O UNK 0 5.413 -3.851 4.107 0.00 0.00 O+0 HETATM 32 O UNK 0 7.414 -4.166 5.123 0.00 0.00 O+0 HETATM 33 C UNK 0 6.007 -0.180 0.584 0.00 0.00 C+0 HETATM 34 O UNK 0 6.293 -0.167 -0.642 0.00 0.00 O+0 HETATM 35 N UNK 0 4.959 0.585 1.125 0.00 0.00 N+0 HETATM 36 C UNK 0 4.086 1.509 0.440 0.00 0.00 C+0 HETATM 37 C UNK 0 2.704 0.980 0.400 0.00 0.00 C+0 HETATM 38 O UNK 0 2.387 0.011 1.216 0.00 0.00 O+0 HETATM 39 N UNK 0 1.723 1.468 -0.487 0.00 0.00 N+0 HETATM 40 C UNK 0 0.341 0.964 -0.561 0.00 0.00 C+0 HETATM 41 C UNK 0 0.562 -0.466 -1.114 0.00 0.00 C+0 HETATM 42 O UNK 0 1.520 -0.660 -1.901 0.00 0.00 O+0 HETATM 43 N UNK 0 -0.290 -1.540 -0.746 0.00 0.00 N+0 HETATM 44 C UNK 0 0.072 -2.838 -1.362 0.00 0.00 C+0 HETATM 45 C UNK 0 -1.431 -1.487 0.097 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.383 -2.223 1.371 0.00 0.00 C+0 HETATM 47 O UNK 0 -0.294 -2.150 2.064 0.00 0.00 O+0 HETATM 48 N UNK 0 -2.413 -3.011 1.925 0.00 0.00 N+0 HETATM 49 C UNK 0 -3.371 -3.803 1.196 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.782 -5.205 1.033 0.00 0.00 C+0 HETATM 51 C UNK 0 -4.677 -3.908 1.925 0.00 0.00 C+0 HETATM 52 O UNK 0 -4.630 -4.606 2.992 0.00 0.00 O+0 HETATM 53 N UNK 0 -5.889 -3.317 1.527 0.00 0.00 N+0 HETATM 54 C UNK 0 -6.558 -3.443 0.261 0.00 0.00 C+0 HETATM 55 C UNK 0 -7.042 -4.814 -0.062 0.00 0.00 C+0 HETATM 56 C UNK 0 -6.001 -5.858 -0.121 0.00 0.00 C+0 HETATM 57 O UNK 0 -5.314 -6.043 -1.160 0.00 0.00 O+0 HETATM 58 O UNK 0 -5.726 -6.700 0.977 0.00 0.00 O+0 HETATM 59 C UNK 0 -7.572 -2.379 0.100 0.00 0.00 C+0 HETATM 60 O UNK 0 -7.111 -1.206 0.406 0.00 0.00 O+0 HETATM 61 N UNK 0 -8.889 -2.435 -0.316 0.00 0.00 N+0 HETATM 62 C UNK 0 -10.082 -2.968 0.279 0.00 0.00 C+0 HETATM 63 C UNK 0 -11.210 -3.205 -0.690 0.00 0.00 C+0 HETATM 64 C UNK 0 -10.867 -4.186 -1.741 0.00 0.00 C+0 HETATM 65 C UNK 0 -10.573 -5.557 -1.242 0.00 0.00 C+0 HETATM 66 C UNK 0 -11.747 -6.180 -0.512 0.00 0.00 C+0 HETATM 67 N UNK 0 -12.921 -6.324 -1.306 0.00 0.00 N+0 HETATM 68 C UNK 0 -10.565 -2.192 1.470 0.00 0.00 C+0 HETATM 69 O UNK 0 -9.746 -2.259 2.460 0.00 0.00 O+0 HETATM 70 N UNK 0 -11.744 -1.455 1.591 0.00 0.00 N+0 HETATM 71 C UNK 0 -12.191 -0.317 0.832 0.00 0.00 C+0 HETATM 72 C UNK 0 -13.656 -0.402 0.413 0.00 0.00 C+0 HETATM 73 O UNK 0 -13.940 -1.506 -0.378 0.00 0.00 O+0 HETATM 74 C UNK 0 -14.250 -1.134 -1.670 0.00 0.00 C+0 HETATM 75 C UNK 0 -14.599 -0.253 1.527 0.00 0.00 C+0 HETATM 76 O UNK 0 -15.550 -1.085 1.724 0.00 0.00 O+0 HETATM 77 O UNK 0 -14.545 0.788 2.453 0.00 0.00 O+0 HETATM 78 C UNK 0 -12.113 0.887 1.706 0.00 0.00 C+0 HETATM 79 O UNK 0 -12.019 0.644 2.964 0.00 0.00 O+0 HETATM 80 N UNK 0 -12.129 2.222 1.259 0.00 0.00 N+0 HETATM 81 C UNK 0 -11.322 2.761 0.166 0.00 0.00 C+0 HETATM 82 C UNK 0 -10.535 3.932 0.618 0.00 0.00 C+0 HETATM 83 O UNK 0 -11.249 4.854 1.157 0.00 0.00 O+0 HETATM 84 N UNK 0 -9.170 4.150 0.533 0.00 0.00 N+0 HETATM 85 C UNK 0 -8.282 4.047 -0.604 0.00 0.00 C+0 HETATM 86 C UNK 0 -8.964 3.651 -1.887 0.00 0.00 C+0 HETATM 87 C UNK 0 -9.997 4.626 -2.293 0.00 0.00 C+0 HETATM 88 N UNK 0 -10.264 5.847 -1.623 0.00 0.00 N+0 HETATM 89 O UNK 0 -10.710 4.372 -3.316 0.00 0.00 O+0 HETATM 90 C UNK 0 -7.095 3.188 -0.320 0.00 0.00 C+0 HETATM 91 O UNK 0 -7.404 2.102 0.314 0.00 0.00 O+0 HETATM 92 N UNK 0 -5.760 3.376 -0.626 0.00 0.00 N+0 HETATM 93 C UNK 0 -4.785 4.332 -0.246 0.00 0.00 C+0 HETATM 94 C UNK 0 -5.200 5.675 0.225 0.00 0.00 C+0 HETATM 95 C UNK 0 -6.086 5.680 1.419 0.00 0.00 C+0 HETATM 96 C UNK 0 -5.529 6.675 -0.854 0.00 0.00 C+0 HETATM 97 C UNK 0 -5.915 7.963 -0.271 0.00 0.00 C+0 HETATM 98 O UNK 0 -6.343 8.878 -1.003 0.00 0.00 O+0 HETATM 99 O UNK 0 -5.809 8.180 1.083 0.00 0.00 O+0 HETATM 100 C UNK 0 -3.906 3.745 0.812 0.00 0.00 C+0 HETATM 101 O UNK 0 -4.436 3.220 1.837 0.00 0.00 O+0 HETATM 102 N UNK 0 -2.503 3.734 0.752 0.00 0.00 N+0 HETATM 103 C UNK 0 -1.681 4.771 0.124 0.00 0.00 C+0 HETATM 104 C UNK 0 -1.191 5.648 1.239 0.00 0.00 C+0 HETATM 105 C UNK 0 -0.343 4.919 2.253 0.00 0.00 C+0 HETATM 106 C UNK 0 -0.616 6.939 0.797 0.00 0.00 C+0 HETATM 107 C UNK 0 -1.651 7.750 0.044 0.00 0.00 C+0 HETATM 108 C UNK 0 -0.550 4.109 -0.630 0.00 0.00 C+0 HETATM 109 O UNK 0 0.584 4.685 -0.473 0.00 0.00 O+0 HETATM 110 O UNK 0 -0.707 3.036 -1.385 0.00 0.00 O+0 HETATM 111 C UNK 0 -0.429 1.733 -1.573 0.00 0.00 C+0 HETATM 112 C UNK 0 -1.654 1.001 -2.096 0.00 0.00 C+0 HETATM 113 C UNK 0 4.600 1.883 -0.912 0.00 0.00 C+0 HETATM 114 O UNK 0 4.554 0.876 -1.828 0.00 0.00 O+0 HETATM 115 C UNK 0 4.149 3.195 -1.412 0.00 0.00 C+0 HETATM 116 N UNK 0 3.956 4.312 -0.572 0.00 0.00 N+0 HETATM 117 O UNK 0 3.916 3.365 -2.666 0.00 0.00 O+0 HETATM 118 H UNK 0 15.602 2.881 -0.221 0.00 0.00 H+0 HETATM 119 H UNK 0 16.317 4.427 -0.806 0.00 0.00 H+0 HETATM 120 H UNK 0 17.313 2.945 -0.866 0.00 0.00 H+0 HETATM 121 H UNK 0 16.721 2.905 -3.076 0.00 0.00 H+0 HETATM 122 H UNK 0 15.363 4.069 -2.745 0.00 0.00 H+0 HETATM 123 H UNK 0 13.840 2.385 -2.106 0.00 0.00 H+0 HETATM 124 H UNK 0 14.456 2.173 -3.739 0.00 0.00 H+0 HETATM 125 H UNK 0 14.284 -0.031 -2.757 0.00 0.00 H+0 HETATM 126 H UNK 0 16.000 0.373 -3.029 0.00 0.00 H+0 HETATM 127 H UNK 0 14.676 0.687 -0.264 0.00 0.00 H+0 HETATM 128 H UNK 0 16.446 0.810 -0.695 0.00 0.00 H+0 HETATM 129 H UNK 0 14.928 -1.787 -1.228 0.00 0.00 H+0 HETATM 130 H UNK 0 16.644 -1.400 -1.319 0.00 0.00 H+0 HETATM 131 H UNK 0 16.328 -2.537 0.712 0.00 0.00 H+0 HETATM 132 H UNK 0 17.014 -0.893 0.852 0.00 0.00 H+0 HETATM 133 H UNK 0 15.652 -1.350 2.729 0.00 0.00 H+0 HETATM 134 H UNK 0 14.936 0.020 1.859 0.00 0.00 H+0 HETATM 135 H UNK 0 13.985 -2.849 2.203 0.00 0.00 H+0 HETATM 136 H UNK 0 13.354 -1.389 2.943 0.00 0.00 H+0 HETATM 137 H UNK 0 11.348 -2.841 2.095 0.00 0.00 H+0 HETATM 138 H UNK 0 10.679 -1.699 -0.597 0.00 0.00 H+0 HETATM 139 H UNK 0 9.727 -4.420 0.494 0.00 0.00 H+0 HETATM 140 H UNK 0 9.170 -3.628 -0.989 0.00 0.00 H+0 HETATM 141 H UNK 0 10.781 -3.702 -3.044 0.00 0.00 H+0 HETATM 142 H UNK 0 13.030 -4.775 -3.580 0.00 0.00 H+0 HETATM 143 H UNK 0 15.085 -6.066 -1.983 0.00 0.00 H+0 HETATM 144 H UNK 0 15.632 -6.707 0.357 0.00 0.00 H+0 HETATM 145 H UNK 0 14.031 -6.210 2.166 0.00 0.00 H+0 HETATM 146 H UNK 0 11.919 -5.046 1.645 0.00 0.00 H+0 HETATM 147 H UNK 0 7.567 -2.442 -0.156 0.00 0.00 H+0 HETATM 148 H UNK 0 7.476 -0.353 2.058 0.00 0.00 H+0 HETATM 149 H UNK 0 5.378 -1.531 2.938 0.00 0.00 H+0 HETATM 150 H UNK 0 5.628 -2.826 1.753 0.00 0.00 H+0 HETATM 151 H UNK 0 8.019 -3.065 2.619 0.00 0.00 H+0 HETATM 152 H UNK 0 7.687 -1.723 3.751 0.00 0.00 H+0 HETATM 153 H UNK 0 7.295 -5.142 5.346 0.00 0.00 H+0 HETATM 154 H UNK 0 4.778 0.471 2.178 0.00 0.00 H+0 HETATM 155 H UNK 0 4.136 2.515 1.032 0.00 0.00 H+0 HETATM 156 H UNK 0 1.984 2.247 -1.153 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.039 0.775 0.411 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.852 -3.298 -1.729 0.00 0.00 H+0 HETATM 159 H UNK 0 0.466 -3.460 -0.544 0.00 0.00 H+0 HETATM 160 H UNK 0 0.808 -2.702 -2.186 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.746 -0.440 0.343 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.302 -1.908 -0.478 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.464 -3.001 2.995 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.596 -3.431 0.200 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.695 -5.136 1.295 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.241 -5.810 1.865 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.944 -5.640 0.049 0.00 0.00 H+0 HETATM 168 H UNK 0 -6.353 -2.696 2.275 0.00 0.00 H+0 HETATM 169 H UNK 0 -5.734 -3.246 -0.518 0.00 0.00 H+0 HETATM 170 H UNK 0 -7.540 -4.839 -1.076 0.00 0.00 H+0 HETATM 171 H UNK 0 -7.757 -5.142 0.750 0.00 0.00 H+0 HETATM 172 H UNK 0 -5.790 -7.712 0.869 0.00 0.00 H+0 HETATM 173 H UNK 0 -9.098 -1.965 -1.286 0.00 0.00 H+0 HETATM 174 H UNK 0 -9.784 -4.009 0.619 0.00 0.00 H+0 HETATM 175 H UNK 0 -11.398 -2.219 -1.217 0.00 0.00 H+0 HETATM 176 H UNK 0 -12.106 -3.477 -0.084 0.00 0.00 H+0 HETATM 177 H UNK 0 -11.633 -4.242 -2.568 0.00 0.00 H+0 HETATM 178 H UNK 0 -9.940 -3.835 -2.296 0.00 0.00 H+0 HETATM 179 H UNK 0 -9.722 -5.591 -0.562 0.00 0.00 H+0 HETATM 180 H UNK 0 -10.342 -6.253 -2.091 0.00 0.00 H+0 HETATM 181 H UNK 0 -11.392 -7.207 -0.223 0.00 0.00 H+0 HETATM 182 H UNK 0 -11.900 -5.638 0.461 0.00 0.00 H+0 HETATM 183 H UNK 0 -13.678 -6.889 -0.923 0.00 0.00 H+0 HETATM 184 H UNK 0 -13.231 -5.501 -1.841 0.00 0.00 H+0 HETATM 185 H UNK 0 -12.408 -1.761 2.372 0.00 0.00 H+0 HETATM 186 H UNK 0 -11.610 -0.168 -0.104 0.00 0.00 H+0 HETATM 187 H UNK 0 -13.791 0.505 -0.254 0.00 0.00 H+0 HETATM 188 H UNK 0 -13.368 -0.628 -2.087 0.00 0.00 H+0 HETATM 189 H UNK 0 -14.505 -1.997 -2.284 0.00 0.00 H+0 HETATM 190 H UNK 0 -15.153 -0.474 -1.685 0.00 0.00 H+0 HETATM 191 H UNK 0 -15.040 1.635 2.258 0.00 0.00 H+0 HETATM 192 H UNK 0 -12.760 2.903 1.736 0.00 0.00 H+0 HETATM 193 H UNK 0 -12.081 3.107 -0.602 0.00 0.00 H+0 HETATM 194 H UNK 0 -10.724 1.923 -0.211 0.00 0.00 H+0 HETATM 195 H UNK 0 -8.670 4.435 1.428 0.00 0.00 H+0 HETATM 196 H UNK 0 -7.932 5.095 -0.798 0.00 0.00 H+0 HETATM 197 H UNK 0 -9.254 2.605 -1.951 0.00 0.00 H+0 HETATM 198 H UNK 0 -8.158 3.762 -2.679 0.00 0.00 H+0 HETATM 199 H UNK 0 -9.502 6.357 -1.159 0.00 0.00 H+0 HETATM 200 H UNK 0 -11.225 6.225 -1.587 0.00 0.00 H+0 HETATM 201 H UNK 0 -5.356 2.627 -1.297 0.00 0.00 H+0 HETATM 202 H UNK 0 -4.093 4.515 -1.120 0.00 0.00 H+0 HETATM 203 H UNK 0 -4.214 6.112 0.641 0.00 0.00 H+0 HETATM 204 H UNK 0 -7.052 6.222 1.180 0.00 0.00 H+0 HETATM 205 H UNK 0 -6.332 4.638 1.785 0.00 0.00 H+0 HETATM 206 H UNK 0 -5.691 6.201 2.309 0.00 0.00 H+0 HETATM 207 H UNK 0 -6.160 6.301 -1.662 0.00 0.00 H+0 HETATM 208 H UNK 0 -4.543 6.903 -1.399 0.00 0.00 H+0 HETATM 209 H UNK 0 -5.150 8.790 1.540 0.00 0.00 H+0 HETATM 210 H UNK 0 -1.961 2.942 1.171 0.00 0.00 H+0 HETATM 211 H UNK 0 -2.275 5.350 -0.585 0.00 0.00 H+0 HETATM 212 H UNK 0 -2.147 5.905 1.822 0.00 0.00 H+0 HETATM 213 H UNK 0 -0.421 3.816 2.152 0.00 0.00 H+0 HETATM 214 H UNK 0 0.716 5.289 2.224 0.00 0.00 H+0 HETATM 215 H UNK 0 -0.686 5.130 3.293 0.00 0.00 H+0 HETATM 216 H UNK 0 -0.302 7.584 1.668 0.00 0.00 H+0 HETATM 217 H UNK 0 0.235 6.801 0.105 0.00 0.00 H+0 HETATM 218 H UNK 0 -1.287 8.803 -0.138 0.00 0.00 H+0 HETATM 219 H UNK 0 -2.583 7.780 0.632 0.00 0.00 H+0 HETATM 220 H UNK 0 -1.871 7.247 -0.913 0.00 0.00 H+0 HETATM 221 H UNK 0 0.276 1.710 -2.511 0.00 0.00 H+0 HETATM 222 H UNK 0 -2.471 0.979 -1.375 0.00 0.00 H+0 HETATM 223 H UNK 0 -1.338 -0.030 -2.384 0.00 0.00 H+0 HETATM 224 H UNK 0 -1.908 1.491 -3.061 0.00 0.00 H+0 HETATM 225 H UNK 0 5.768 2.053 -0.779 0.00 0.00 H+0 HETATM 226 H UNK 0 4.645 1.295 -2.740 0.00 0.00 H+0 HETATM 227 H UNK 0 3.216 4.277 0.152 0.00 0.00 H+0 HETATM 228 H UNK 0 4.546 5.156 -0.677 0.00 0.00 H+0 CONECT 1 2 118 119 120 CONECT 2 1 3 121 122 CONECT 3 2 4 123 124 CONECT 4 3 5 125 126 CONECT 5 4 6 127 128 CONECT 6 5 7 129 130 CONECT 7 6 8 131 132 CONECT 8 7 9 133 134 CONECT 9 8 10 135 136 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 137 CONECT 13 12 14 24 138 CONECT 14 13 15 139 140 CONECT 15 14 16 23 CONECT 16 15 17 141 CONECT 17 16 18 142 CONECT 18 17 19 23 CONECT 19 18 20 143 CONECT 20 19 21 144 CONECT 21 20 22 145 CONECT 22 21 23 146 CONECT 23 22 15 18 CONECT 24 13 25 26 CONECT 25 24 CONECT 26 24 27 147 CONECT 27 26 28 33 148 CONECT 28 27 29 149 150 CONECT 29 28 30 151 152 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 153 CONECT 33 27 34 35 CONECT 34 33 CONECT 35 33 36 154 CONECT 36 35 37 113 155 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 156 CONECT 40 39 41 111 157 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 45 CONECT 44 43 158 159 160 CONECT 45 43 46 161 162 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 163 CONECT 49 48 50 51 164 CONECT 50 49 165 166 167 CONECT 51 49 52 53 CONECT 52 51 CONECT 53 51 54 168 CONECT 54 53 55 59 169 CONECT 55 54 56 170 171 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 172 CONECT 59 54 60 61 CONECT 60 59 CONECT 61 59 62 173 CONECT 62 61 63 68 174 CONECT 63 62 64 175 176 CONECT 64 63 65 177 178 CONECT 65 64 66 179 180 CONECT 66 65 67 181 182 CONECT 67 66 183 184 CONECT 68 62 69 70 CONECT 69 68 CONECT 70 68 71 185 CONECT 71 70 72 78 186 CONECT 72 71 73 75 187 CONECT 73 72 74 CONECT 74 73 188 189 190 CONECT 75 72 76 77 CONECT 76 75 CONECT 77 75 191 CONECT 78 71 79 80 CONECT 79 78 CONECT 80 78 81 192 CONECT 81 80 82 193 194 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 85 195 CONECT 85 84 86 90 196 CONECT 86 85 87 197 198 CONECT 87 86 88 89 CONECT 88 87 199 200 CONECT 89 87 CONECT 90 85 91 92 CONECT 91 90 CONECT 92 90 93 201 CONECT 93 92 94 100 202 CONECT 94 93 95 96 203 CONECT 95 94 204 205 206 CONECT 96 94 97 207 208 CONECT 97 96 98 99 CONECT 98 97 CONECT 99 97 209 CONECT 100 93 101 102 CONECT 101 100 CONECT 102 100 103 210 CONECT 103 102 104 108 211 CONECT 104 103 105 106 212 CONECT 105 104 213 214 215 CONECT 106 104 107 216 217 CONECT 107 106 218 219 220 CONECT 108 103 109 110 CONECT 109 108 CONECT 110 108 111 CONECT 111 110 112 40 221 CONECT 112 111 222 223 224 CONECT 113 36 114 115 225 CONECT 114 113 226 CONECT 115 113 116 117 CONECT 116 115 227 228 CONECT 117 115 CONECT 118 1 CONECT 119 1 CONECT 120 1 CONECT 121 2 CONECT 122 2 CONECT 123 3 CONECT 124 3 CONECT 125 4 CONECT 126 4 CONECT 127 5 CONECT 128 5 CONECT 129 6 CONECT 130 6 CONECT 131 7 CONECT 132 7 CONECT 133 8 CONECT 134 8 CONECT 135 9 CONECT 136 9 CONECT 137 12 CONECT 138 13 CONECT 139 14 CONECT 140 14 CONECT 141 16 CONECT 142 17 CONECT 143 19 CONECT 144 20 CONECT 145 21 CONECT 146 22 CONECT 147 26 CONECT 148 27 CONECT 149 28 CONECT 150 28 CONECT 151 29 CONECT 152 29 CONECT 153 32 CONECT 154 35 CONECT 155 36 CONECT 156 39 CONECT 157 40 CONECT 158 44 CONECT 159 44 CONECT 160 44 CONECT 161 45 CONECT 162 45 CONECT 163 48 CONECT 164 49 CONECT 165 50 CONECT 166 50 CONECT 167 50 CONECT 168 53 CONECT 169 54 CONECT 170 55 CONECT 171 55 CONECT 172 58 CONECT 173 61 CONECT 174 62 CONECT 175 63 CONECT 176 63 CONECT 177 64 CONECT 178 64 CONECT 179 65 CONECT 180 65 CONECT 181 66 CONECT 182 66 CONECT 183 67 CONECT 184 67 CONECT 185 70 CONECT 186 71 CONECT 187 72 CONECT 188 74 CONECT 189 74 CONECT 190 74 CONECT 191 77 CONECT 192 80 CONECT 193 81 CONECT 194 81 CONECT 195 84 CONECT 196 85 CONECT 197 86 CONECT 198 86 CONECT 199 88 CONECT 200 88 CONECT 201 92 CONECT 202 93 CONECT 203 94 CONECT 204 95 CONECT 205 95 CONECT 206 95 CONECT 207 96 CONECT 208 96 CONECT 209 99 CONECT 210 102 CONECT 211 103 CONECT 212 104 CONECT 213 105 CONECT 214 105 CONECT 215 105 CONECT 216 106 CONECT 217 106 CONECT 218 107 CONECT 219 107 CONECT 220 107 CONECT 221 111 CONECT 222 112 CONECT 223 112 CONECT 224 112 CONECT 225 113 CONECT 226 114 CONECT 227 116 CONECT 228 116 MASTER 0 0 0 0 0 0 0 0 228 0 460 0 END SMILES for NP0011877 (A-54145 B)[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N(C([H])([H])[H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(OC([H])([H])[H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C(=O)O[H])C([H])([H])[H])[C@@]([H])(O[H])C(=O)N([H])[H] INCHI for NP0011877 (A-54145 B)InChI=1S/C73H111N17O27/c1-9-11-12-13-14-15-16-24-48(92)80-44(29-39-32-77-41-22-18-17-21-40(39)41)65(106)83-43(25-26-51(95)96)64(105)88-57(59(101)61(76)102)70(111)87-56-38(6)117-73(115)55(35(3)10-2)86-69(110)54(36(4)28-52(97)98)85-67(108)45(30-47(75)91)81-49(93)33-78-68(109)58(60(116-8)72(113)114)89-63(104)42(23-19-20-27-74)82-66(107)46(31-53(99)100)84-62(103)37(5)79-50(94)34-90(7)71(56)112/h17-18,21-22,32,35-38,42-46,54-60,77,101H,9-16,19-20,23-31,33-34,74H2,1-8H3,(H2,75,91)(H2,76,102)(H,78,109)(H,79,94)(H,80,92)(H,81,93)(H,82,107)(H,83,106)(H,84,103)(H,85,108)(H,86,110)(H,87,111)(H,88,105)(H,89,104)(H,95,96)(H,97,98)(H,99,100)(H,113,114)/t35-,36+,37-,38+,42+,43+,44-,45+,46-,54-,55-,56-,57-,58-,59+,60+/m0/s1 3D Structure for NP0011877 (A-54145 B) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C73H111N17O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1658.7830 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1657.78353 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (4R)-4-{[(1S,2R)-1-{[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-3-[(2S)-butan-2-yl]-9-(carbamoylmethyl)-15-[(R)-carboxy(methoxy)methyl]-21-(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]carbamoyl}-2-carbamoyl-2-hydroxyethyl]carbamoyl}-4-[(2S)-2-decanamido-3-(1H-indol-3-yl)propanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (4R)-4-{[(1S,2R)-1-{[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-3-[(2S)-butan-2-yl]-9-(carbamoylmethyl)-15-[(R)-carboxy(methoxy)methyl]-21-(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]carbamoyl}-2-carbamoyl-2-hydroxyethyl]carbamoyl}-4-[(2S)-2-decanamido-3-(1H-indol-3-yl)propanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](O)C(N)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)CN(C)C1=O)[C@@H](OC)C(O)=O)[C@H](C)CC(O)=O)[C@@H](C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C73H111N17O27/c1-9-11-12-13-14-15-16-24-48(92)80-44(29-39-32-77-41-22-18-17-21-40(39)41)65(106)83-43(25-26-51(95)96)64(105)88-57(59(101)61(76)102)70(111)87-56-38(6)117-73(115)55(35(3)10-2)86-69(110)54(36(4)28-52(97)98)85-67(108)45(30-47(75)91)81-49(93)33-78-68(109)58(60(116-8)72(113)114)89-63(104)42(23-19-20-27-74)82-66(107)46(31-53(99)100)84-62(103)37(5)79-50(94)34-90(7)71(56)112/h17-18,21-22,32,35-38,42-46,54-60,77,101H,9-16,19-20,23-31,33-34,74H2,1-8H3,(H2,75,91)(H2,76,102)(H,78,109)(H,79,94)(H,80,92)(H,81,93)(H,82,107)(H,83,106)(H,84,103)(H,85,108)(H,86,110)(H,87,111)(H,88,105)(H,89,104)(H,95,96)(H,97,98)(H,99,100)(H,113,114)/t35-,36+,37-,38+,42+,43+,44-,45+,46-,54-,55-,56-,57-,58-,59+,60+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | IXYMYSZPMWIOEU-KRNKDTLPSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA020422 | |||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78438724 | |||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 101415128 | |||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |